scholarly journals Casimir Forces Out of Thermal Equilibrium Near A Superconducting Transition

2021 ◽  
Author(s):  
Shunashi Guadalupe Castillo-López ◽  
Raúl Esquivel-Sir ◽  
Giuseppe Pirruccio ◽  
Carlos Villarreal
Keyword(s):  
Direct Measurement ◽  
Thermal Effects ◽  
Thermal Equilibrium ◽  
Near Field ◽  
Zero Point ◽  
Comprehensive Analysis ◽  
Superconducting Transition ◽  
Casimir Forces ◽  
Point Energy ◽  
Plate Distance

Abstract We present a comprehensive analysis of the out-of-equilibrium Casimir pressure between two high-T c superconducting plates, each kept at a different temperature. Two interaction regimes can be distinguished. While the zero-point energy dominates in the near field, thermal effects become important at large interplate separations causing a drop in the force’s magnitude compared with the usual thermal-equilibrium case. Our detailed calculations highlight the competing role played by propagating and evanescent modes. Moreover, as one of the plates undergoes the superconducting transition, we predict a sudden discontinuity in the force for any plate distance, which has not been previously observed in other systems. The sensitivity of the dielectric function of the high-T c superconductors makes them ideal systems for a possible direct measurement of the out-of-equilibrium Casimir pressure.

scholarly journals Revised values for the X23 benchmark set of molecular crystals

2019 ◽  
Vol 21 (44) ◽  
pp. 24333-24344 ◽  
Author(s):  
Grygoriy A. Dolgonos ◽  
Johannes Hoja ◽  
A. Daniel Boese
Keyword(s):  
Thermal Effects ◽  
Molecular Crystals ◽  
Reference Value ◽  
Zero Point ◽  
Zero Point Energy ◽  
Point Energy ◽  
Value Set ◽  
Volumetric Expansion ◽  
Lattice Energies ◽  
Cell Volumes

A revised reference value set for molecular crystals: X23b; new cell volumes and lattice energies including volumetric expansion due to zero-point energy and thermal effects.

scholarly journals High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Prutthipong Tsuppayakorn-aek ◽  
Nakorn Phaisangittisakul ◽  
Rajeev Ahuja ◽  
Thiti Bovornratanaraks
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
High Temperature Superconductors ◽  
Zero Point ◽  
The Body ◽  
Potential Candidate ◽  
Superconducting Transition ◽  
Point Energy ◽  
Remarkable Result ◽  
Pressure Phase

AbstractHafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict $$\hbox {HfH}_{6}$$ HfH 6 by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of $$Im\bar{3}m$$ I m 3 ¯ m . The first-principles calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the $$Im\bar{3}m$$ I m 3 ¯ m structure is thermodynamically and dynamically stable. This remarkable result of the $$Im\bar{3}m$$ I m 3 ¯ m structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ($$T_{c}$$ T c ) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high-$$T_{c}$$ T c of 132 K.

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

scholarly journals Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
H. Joshi ◽  
M. Ram ◽  
N. Limbu ◽  
D. P. Rai ◽  
B. Thapa ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Phonon Dispersion ◽  
Applied Pressure ◽  
Orthorhombic Phase ◽  
Zero Point ◽  
Computational Method ◽  
Crystal Field Theory ◽  
Point Energy ◽  
Practical Applications ◽  
New Phase

AbstractA first-principle computational method has been used to investigate the effects of Ru dopants on the electronic and optical absorption properties of marcasite FeS2. In addition, we have also revealed a new marcasite phase in RuS2, unlike most studied pyrite structures. The new phase has fulfilled all the necessary criteria of structural stability and its practical existence. The transition pressure of 8 GPa drives the structural change from pyrite to orthorhombic phase in RuS2. From the thermodynamical calculation, we have reported the stability of new-phase under various ranges of applied pressure and temperature. Further, from the results of phonon dispersion calculated at Zero Point Energy, pyrite structure exhibits ground state stability and the marcasite phase has all modes of frequencies positive. The newly proposed phase is a semiconductor with a band gap comparable to its pyrite counterpart but vary in optical absorption by around 106 cm−1. The various Ru doped structures have also shown similar optical absorption spectra in the same order of magnitude. We have used crystal field theory to explain high optical absorption which is due to the involvement of different electronic states in formation of electronic and optical band gaps. Lӧwdin charge analysis is used over the customarily Mulliken charges to predict 89% of covalence in the compound. Our results indicate the importance of new phase to enhance the efficiency of photovoltaic materials for practical applications.

scholarly journals Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huziel E. Sauceda ◽  
Valentin Vassilev-Galindo ◽  
Stefan Chmiela ◽  
Klaus-Robert Müller ◽  
Alexandre Tkatchenko
Keyword(s):  
Finite Temperature ◽  
Electrostatic Interactions ◽  
Zero Point ◽  
Quantum Effects ◽  
Van Der Waals Interactions ◽  
Interatomic Distances ◽  
Point Energy ◽  
Molecular Bond ◽  
Energy Surfaces ◽  
Nuclear Quantum Effects

AbstractNuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often enhance electronic interactions and, in turn, can result in dynamical molecular stabilization at finite temperature. The underlying physical mechanism promoted by NQE depends on the particular interaction under consideration. First, the effective reduction of interatomic distances between functional groups within a molecule can enhance the n → π* interaction by increasing the overlap between molecular orbitals or by strengthening electrostatic interactions between neighboring charge densities. Second, NQE can localize methyl rotors by temporarily changing molecular bond orders and leading to the emergence of localized transient rotor states. Third, for noncovalent van der Waals interactions the strengthening comes from the increase of the polarizability given the expanded average interatomic distances induced by NQE. The implications of these boosted interactions include counterintuitive hydroxyl–hydroxyl bonding, hindered methyl rotor dynamics, and molecular stiffening which generates smoother free-energy surfaces. Our findings yield new insights into the versatile role of nuclear quantum fluctuations in molecules and materials.

scholarly journals Time-Resolved Measurements and Master Equation Modelling of the Unimolecular Decomposition of CH3OCH2

2020 ◽  
Vol 234 (7-9) ◽  
pp. 1233-1250 ◽  
Author(s):  
Arrke J. Eskola ◽  
Mark A. Blitz ◽  
Michael J. Pilling ◽  
Paul W. Seakins ◽  
Robin J. Shannon
Keyword(s):  
Energy Transfer ◽  
Master Equation ◽  
Rate Coefficient ◽  
Zero Point ◽  
Buffer Gas ◽  
Unimolecular Decomposition ◽  
Time Resolved ◽  
Point Energy ◽  
Wide Range ◽  
Transfer Parameters

AbstractThe rate coefficient for the unimolecular decomposition of CH3OCH2, k1, has been measured in time-resolved experiments by monitoring the HCHO product. CH3OCH2 was rapidly and cleanly generated by 248 nm excimer photolysis of oxalyl chloride, (ClCO)2, in an excess of CH3OCH3, and an excimer pumped dye laser tuned to 353.16 nm was used to probe HCHO via laser induced fluorescence. k1(T,p) was measured over the ranges: 573–673 K and 0.1–4.3 × 1018 molecule cm−3 with a helium bath gas. In addition, some experiments were carried out with nitrogen as the bath gas. Ab initio calculations on CH3OCH2 decomposition were carried out and a transition-state for decomposition to CH3 and H2CO was identified. This information was used in a master equation rate calculation, using the MESMER code, where the zero-point-energy corrected barrier to reaction, ΔE0,1, and the energy transfer parameters, ⟨ΔEdown⟩ × Tn, were the adjusted parameters to best fit the experimental data, with helium as the buffer gas. The data were combined with earlier measurements by Loucks and Laidler (Can J. Chem.1967, 45, 2767), with dimethyl ether as the third body, reinterpreted using current literature for the rate coefficient for recombination of CH3OCH2. This analysis returned ΔE0,1 = (112.3 ± 0.6) kJ mol−1, and leads to $k_{1}^{\infty}(T)=2.9\times{10^{12}}$ (T/300)2.5 exp(−106.8 kJ mol−1/RT). Using this model, limited experiments with nitrogen as the bath gas allowed N2 energy transfer parameters to be identified and then further MESMER simulations were carried out, where N2 was the buffer gas, to generate k1(T,p) over a wide range of conditions: 300–1000 K and N2 = 1012–1025 molecule cm−3. The resulting k1(T,p) has been parameterized using a Troe-expression, so that they can be readily be incorporated into combustion models. In addition, k1(T,p) has been parametrized using PLOG for the buffer gases, He, CH3OCH3 and N2.

VACUUM ENERGY IN SPHERICAL DOMAINS: WKB AND UNIFORM ASYMPTOTIC EXPANSIONS

1996 ◽  
Vol 11 (22) ◽  
pp. 4129-4146 ◽  
Author(s):  
AUGUST ROMEO
Keyword(s):  
Zeta Function ◽  
Asymptotic Expansions ◽  
Zero Point ◽  
Massless Scalar ◽  
Massless Scalar Field ◽  
Point Energy ◽  
Dimensional Dependence ◽  
Spherical Domains ◽  
Spectral Zeta Function ◽  
Uniform Asymptotic Expansions

We evaluate the finite part of the regularized zero-point energy for a massless scalar field confined in the interior of a D-dimensional spherical region. While some insight is offered into the dimensional dependence of the WKB approximations by examining the residues of the spectral-zeta-function poles, a mode-sum technique based on an integral representation of the Bessel spectral zeta function is applied with the help of uniform asymptotic expansions (u.a.e.’s).

scholarly journals An investigation into the existence of zero-point energy in the Rock-Salt Lattice by an X-Ray Diffraction Method

1928 ◽  
Vol 118 (779) ◽  
pp. 334-350 ◽  
Keyword(s):  
Rock Salt ◽  
Diffraction Method ◽  
Zero Point ◽  
Temperature Factor ◽  
X Rays ◽  
Zero Point Energy ◽  
Chlorine Atoms ◽  
Point Energy ◽  
X Ray ◽  
State Of Rest

In the present paper we shall attempt to collate the results of four separate lines of research which, taken together, appear to provide some interesting checks between theory and experiment. The investigations to be considered are (1) the discussion by Waller* and by Wentzel,† on the basis of the quantum (wave) mechanics, of the scattering of radiation by an atom ; (2) the calculation by Hartree of the Schrödinger distribution of charge in the atoms of chlorine and sodium ; (3) the measurements of James and Miss Firth‡ of the scattering power of the sodium and chlorine atoms in the rock-salt crystal for X-rays at a series of temperatures extending as low as the temperature of liquid air ; and (4) the theoretical discussion of the temperature factor of X-ray reflexion by Debye§ and by Waller.∥ Application of the laws of scattering to the distribution of charge calculated for the sodium and chlorine atoms, enables us to calculate the coherent atomic scattering for X-radiation, as a function of the angle of scattering and of the wave-length, for these atoms in a state of rest, assuming that the frequency of the X-radiation is higher than, and not too near the frequency of the K - absorption edge for the atom.¶ From the observed scattering power at the temperature of liquid air, and from the measured value of the temperature factor, we can, by applying the theory of the temperature effect, calculate the scattering power at the absolute zero, or rather for the atom reduced to a state of rest. The extrapolation to a state of rest will differ according to whether we assume the existence or absence of zero point energy in the crystal lattice. Hence we may hope, in the first place to test the agreement between the observed scattering power and that calculated from the atomic model, and in the second place to see whether the experimental results indicate the presence of zero-point energy or no.

Sign in / Sign up

Export Citation Format

Share Document